Computational chemistry

Cresset’s computational chemistry solutions enable you to create, compare and search for molecules using our molecular field technology. Our technology is not just academically excellent; it has been validated time and time again in day-to-day use on projects in pharmaceutical and biotechnology companies.

We continuously re-architect our technology so that it can integrate with new IT infrastructures and are pleased to introduce Forge, a powerful tool designed specifically for computational chemists. We have also incorporated distributed computing (including cloud deployments), command line interfaces and APIs to support workflow/script based deployment and flexible licensing policies to give you the most freedom to use our products as a central part of your day-to-day discovery efforts.

Our current products stretch from command line utilities to cross platform GUI tools and enterprise level web applications. They enable you to perform the following important functions with accuracy and insight:

Find innovative new directions for your medicinal chemists using bioisosteres

We know that molecules with very different 2D structures can elicit the same biological action but that small changes, even in a single chemical substituent (e.g. a methyl to ethyl group switch), can cause massive shifts in the activity and toxicity of molecules. Field based tools help you navigate through the properties of molecules whilst retaining their critical activity to provide deeper insight and innovation throughout the drug discovery cycle.

Using Spark your chemists can explore new molecules by replacing sections of your target molecule that may have IP, ADME or toxicity issues with bioisosteres. All suggestions returned by Spark will have very similar fields and therefore similar biological properties and activity. Your chemists can then select their next synthesis on the basis that the compound is predicted to have the desired activity and physico-chemical properties and may have either an innovative scaffold or substituents or both.

Choose the best molecules for screening using Blaze

Blaze is a field based virtual screening package. Blaze quickly searches millions of molecules from your corporate and/or commercial collections to provide your team with suggestions for structurally diverse compounds that can present the same molecular fields to the target. This enables them to choose innovative starting points when switching chemotypes or moving to a new lead series. The quality and value of these suggestions has been repeatedly demonstrated in a series of customer projects over the history of the company.

Revisit SAR using molecular fields

Forge gives your chemists deeper understanding of the SAR and likely binding of active molecules to a target even when a 3D structure is not available. They can use this to gain insight into which parts of the molecules are contributing to the compounds’ activities, ADME and toxicity properties. Forge enables you to create detailed pharmacophores and design molecules based on predictions that have been proven to work for molecule designers around the world.

Understand the shape and inter-relationship of diverse actives

Torch can be used to compare competitor and/or novel designed structures to the Forge results to fine-tune the right mix of activity and properties that you need with fewer syntheses. By comparing the alignment of the structures, you can identify those regions of your molecules that are contributing to on and off-target effects and key ADME and toxicity properties. You can then design and compare new structures against the template to find compounds with a better profile than your starting points.

Design new focused libraries for your target with or without a protein structure

Torch enables your chemists to compare a large number of putative structures against the template generated by Forge, even if a protein crystal structure is not available for your target. This alignment can be used to identify the set of compounds that will provide the most useful set of information in an initial screening project.